I lecture Biochemistry at a small University in Oporto. Although originally raised as an experimental Biochemist, I have since changed my research into theoretical and computational chemistry and biochemistry. In this blog, I will mostly commment on recent (or not so recent...) research papers that happen to have called my attention. I hope someone will find it interesting/useful :-)

I’m not recommending the use of OpenMPI because it’s really slower than Intel MPI.
But, if you want to try use it, go to this site. This is a very short and informative solution for building 64-bit OpenMPI.

4. Install GAMESS (US);
1. Get the GAMESS-archive;
2. Unpack it (default in /usr/local/);
3. Go to the GAMESS-folder and run script: ./config
4. Answer the questions:
1. Target machine name: linux64
2. GAMESS location: /usr/local/gamess
3. Build location: /usr/local/gamess
4. GAMESS executable version name (any name you want. In this example, we will use "cpu" as the name): cpu
5. Fortran compiler (choose what you use):

ifort --> version : 12

gfortran --> version (like 4.4) you can get if you run in other terminal by: gfortran -v

6. Math library: mkl
7. Math library location: /opt/intel/composerxe_2011/mkl (verify it for your installation!)
8. When it shows string which contains 'bin' and 'lib' then type: skip
9. If you are not using MPI then type: sockets and you'll finish configuration;

11. Answer “no” for “LIBCCHEM”-question. If you are using NVIDIA GPU for calculations, anyway answer “no” at this first configuration time go on and don’t forget to read important note after these steps.

8 comments:

Note that if you give a gfortran version higher than 4.7 the GAMESS configure script will exit. It does, however, compile with gfortran 4.7 -- with one exception:In order for exam44.inp to run successfully when GAMESS has been compiled with gfortran 4.7 you need to change the optimization level to 0 in comp.

Also, note that /usr/local has been written /usr/loca/ in the post above a couple of times.